Abstract
Application of a semiempirical potential energy function to calculation of the site selectivity of alkaline earth metal cations in zeolites NaA and KA is described. Twenty-seven unit cells were adopted as a model compound. J. E. Huheey's [ J. Phys. Chem. 69, 3285 (1965)] electronegativity equalization method was used to calculate the net charge of framework. Although Mg 2+ and Ca 2+ ions show site I selectivity, Ba 2+ ion is distributed over two sites. To study zero-coordinated cations, X-ray data were used for Ca 6A, Sr 6A, and KA. The greater tendency of K + ion to occupy eight-ring sites is discussed in terms of site selectivities of the divalent cations.
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